Thallium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
68 |
13 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-85277.203 |
|
2s |
2 |
-15194.953 |
|
2p |
6 |
-13113.698 |
|
3s |
2 |
-3627.631 |
|
3p |
6 |
-3025.513 |
|
3d |
10 |
-2389.279 |
|
4s |
2 |
-809.329 |
|
4p |
6 |
-611.106 |
|
4d |
10 |
-375.148 |
|
5s |
2 |
-130.400 |
|
5p |
6 |
-76.156 |
|
4f |
14 |
-114.105 |
|
6s |
2 |
-9.493 |
2.29 |
6p |
1 |
-2.379 |
2.40 |
5d |
10 |
-15.517 |
2.25 |
s |
0 |
17.718 |
2.29 |
p |
0 |
24.832 |
2.40 |
d |
0 |
11.695 |
2.25 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Tl dimer relative to completely converged numbers (plane-wave calculation at 1500 eV). Also shown are finite-difference and LCAO (dzp) calculations at gridspacings 0.143 Å, 0.167 Å and 0.200 Å.
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy error [eV] |
|---|---|
0.16 |
0.0013 |
0.18 |
0.0018 |
0.20 |
0.0020 |